7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C25H28F6N6O6S — CID 137366308

IUPAC7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O2S.2C2HF3O2/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;2*3-2(4,5)1(6)7/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYZRFXOHICNRSHG-UHFFFAOYSA-N
MW654.59 g/mol
LogP3.71
Rot. Bonds3

About 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366308) has the molecular formula C25H28F6N6O6S and a molecular weight of 654.59 g/mol. Its IUPAC name is 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366308
Molecular FormulaC25H28F6N6O6S
Molecular Weight654.59 g/mol
Exact Mass654.17
IUPAC Name7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O2S.2C2HF3O2/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;2*3-2(4,5)1(6)7/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYZRFXOHICNRSHG-UHFFFAOYSA-N
XLogP3.71
TPSA169.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366308) is 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CC1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YZRFXOHICNRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.2C2HF3O2/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;2*3-2(4,5)1(6)7/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);2*(H,6,7).
What are the key properties of 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).